# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_955
_database_code_depnum_ccdc_archive 'CCDC 1988241'
loop_
_audit_author_name
_audit_author_address
'Elsayed Mohamed Shalaby'
;XRay Crystallography Lab, Physics Division, National Research Centre
Egypt
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;
_audit_creation_date             2020-03-04
_audit_creation_method           CRYSTALS_ver_14.61_build_6236


_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 N3 O4'

# Given Formula = C56 H50 N6 O8 
# Dc =      2.65 Fooo =   1968.00 Mu =      1.80 M =    935.05
# Found Formula = C28 H24 N3 O4 
# Dc =      1.32 FOOO =    980.00 Mu =      0.90 M =    466.52

_chemical_formula_sum            'C28 H24 N3 O4'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       needles
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#_geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 


_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   6.2910(5)
_cell_length_b                   16.2664(11)
_cell_length_c                   23.223(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.00(18)
_cell_angle_gamma                90
_cell_volume                     2340.4(13)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4
_chemical_formula_weight         466.52


_cell_measurement_reflns_used    4476
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    298
_exptl_crystal_size_min          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_max          ?

_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             980
_exptl_absorpt_coefficient_mu    0.090

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_T_max  1.00
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5196
_reflns_number_total             5196
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5196 
# Theoretical number of reflections is about 10584 


_diffrn_reflns_theta_min         2.951
_diffrn_reflns_theta_max         27.912
_diffrn_measured_fraction_theta_max 0.927

_diffrn_reflns_theta_full        25.121
_diffrn_measured_fraction_theta_full 0.981


_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_reflns_limit_h_min              -8
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              30


_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.64
_refine_diff_density_max         0.56


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 

_refine_ls_number_reflns         1340
_refine_ls_number_restraints     0
_refine_ls_number_parameters     316

_refine_ls_wR_factor_ref         0.0416
_refine_ls_goodness_of_fit_ref   1.0575
_refine_ls_shift/su_max          0.0000901
_refine_ls_shift/su_mean         0.0000267


# The values computed with all filters except I/sigma 

_refine_ls_R_factor_all          0.4147
_refine_ls_wR_factor_all         0.0710

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1340
_refine_ls_R_factor_gt           0.1146
_refine_ls_wR_factor_gt          0.0416


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 -30.7 -484. -105. 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O1 O 0.7315(8) 0.3428(3) 0.2459(2) 0.0489 1.0000 Uani . . . . . .
C2 C 0.6273(11) 0.2941(6) 0.2700(4) 0.0485 1.0000 Uani . . . . . .
N3 N 0.4255(9) 0.2638(4) 0.2424(3) 0.0374 1.0000 Uani . . . . . .
C4 C 0.3237(11) 0.2786(5) 0.1830(3) 0.0329 1.0000 Uani . . . . . .
C5 C 0.4370(14) 0.2645(5) 0.1390(4) 0.0519 1.0000 Uani . . . . . .
C6 C 0.3459(16) 0.2839(5) 0.0809(4) 0.0590 1.0000 Uani . . . . . .
C7 C 0.1382(16) 0.3144(6) 0.0673(4) 0.0685 1.0000 Uani . . . . . .
C8 C 0.0275(14) 0.3271(6) 0.1110(5) 0.0657 1.0000 Uani . . . . . .
C9 C 0.1168(12) 0.3103(5) 0.1681(4) 0.0507 1.0000 Uani . . . . . .
C10 C 0.3341(11) 0.2170(5) 0.2802(3) 0.0403 1.0000 Uani . . . . . .
O11 O 0.1489(7) 0.1917(3) 0.2708(2) 0.0484 1.0000 Uani . . . . . .
C12 C 0.5074(10) 0.2031(5) 0.3374(3) 0.0328 1.0000 Uani . . . . . .
C13 C 0.6824(11) 0.2657(5) 0.3315(4) 0.0461 1.0000 Uani . . . . . .
C14 C 0.3946(10) 0.2081(5) 0.3918(3) 0.0360 1.0000 Uani . . . . . .
C15 C 0.4537(11) 0.2774(5) 0.4352(4) 0.0412 1.0000 Uani . . . . . .
C16 C 0.6649(12) 0.2879(6) 0.4679(4) 0.0529 1.0000 Uani . . . . . .
C17 C 0.7063(14) 0.3464(6) 0.5122(4) 0.0678 1.0000 Uani . . . . . .
C18 C 0.5485(15) 0.3967(6) 0.5206(5) 0.0638 1.0000 Uani . . . . . .
C19 C 0.3405(15) 0.3917(5) 0.4886(4) 0.0579 1.0000 Uani . . . . . .
C20 C 0.2993(13) 0.3317(6) 0.4454(4) 0.0487 1.0000 Uani . . . . . .
C21 C 0.4305(11) 0.1251(5) 0.4212(4) 0.0406 1.0000 Uani . . . . . .
N22 N 0.4366(9) 0.0685(4) 0.3712(3) 0.0363 1.0000 Uani . . . . . .
C23 C 0.5838(10) 0.1100(5) 0.3386(3) 0.0307 1.0000 Uani . . . . . .
C24 C 0.8301(11) 0.1025(5) 0.3725(4) 0.0401 1.0000 Uani . . . . . .
O25 O 0.9068(7) 0.1327(3) 0.4187(3) 0.0466 1.0000 Uani . . . . . .
N26 N 0.9356(10) 0.0577(4) 0.3366(3) 0.0440 1.0000 Uani . . . . . .
C27 C 0.7984(12) 0.0365(6) 0.2824(4) 0.0453 1.0000 Uani . . . . . .
C28 C 0.5863(11) 0.0664(5) 0.2805(3) 0.0405 1.0000 Uani . . . . . .
C29 C 0.4248(12) 0.0495(5) 0.2315(4) 0.0480 1.0000 Uani . . . . . .
C30 C 0.4770(15) 0.0026(5) 0.1876(5) 0.0531 1.0000 Uani . . . . . .
O31 O 0.3288(11) -0.0179(4) 0.1363(3) 0.0735 1.0000 Uani . . . . . .
C32 C 0.1380(15) 0.0312(7) 0.1190(4) 0.0866 1.0000 Uani . . . . . .
C33 C 0.6855(15) -0.0278(6) 0.1906(4) 0.0625 1.0000 Uani . . . . . .
C34 C 0.8424(13) -0.0134(6) 0.2400(5) 0.0611 1.0000 Uani . . . . . .
C35 C 0.5032(12) -0.0171(5) 0.3900(4) 0.0547 1.0000 Uani . . . . . .
H51 H 0.5801 0.2439 0.1483 0.0674 1.0000 Uiso R . . . . .
H61 H 0.4257 0.2732 0.0506 0.0748 1.0000 Uiso R . . . . .
H71 H 0.0789 0.3266 0.0277 0.0780 1.0000 Uiso R . . . . .
H81 H -0.1143 0.3490 0.1017 0.0721 1.0000 Uiso R . . . . .
H91 H 0.0339 0.3193 0.1980 0.0492 1.0000 Uiso R . . . . .
H131 H 0.6803 0.3100 0.3580 0.0482 1.0000 Uiso R . . . . .
H132 H 0.8203 0.2401 0.3387 0.0482 1.0000 Uiso R . . . . .
H141 H 0.2439 0.2128 0.3778 0.0415 1.0000 Uiso R . . . . .
H171 H 0.8455 0.3505 0.5357 0.0682 1.0000 Uiso R . . . . .
H181 H 0.5758 0.4388 0.5493 0.0813 1.0000 Uiso R . . . . .
H191 H 0.2272 0.4268 0.4956 0.0746 1.0000 Uiso R . . . . .
H201 H 0.1599 0.3286 0.4219 0.0600 1.0000 Uiso R . . . . .
H211 H 0.5632 0.1248 0.4480 0.0454 1.0000 Uiso R . . . . .
H212 H 0.3163 0.1107 0.4412 0.0454 1.0000 Uiso R . . . . .
H291 H 0.2818 0.0693 0.2295 0.0584 1.0000 Uiso R . . . . .
H321 H 0.0552 0.0096 0.0841 0.0977 1.0000 Uiso R . . . . .
H322 H 0.0539 0.0307 0.1492 0.0977 1.0000 Uiso R . . . . .
H323 H 0.1794 0.0861 0.1123 0.0977 1.0000 Uiso R . . . . .
H331 H 0.7208 -0.0591 0.1591 0.0668 1.0000 Uiso R . . . . .
H341 H 0.9819 -0.0375 0.2445 0.0647 1.0000 Uiso R . . . . .
H351 H 0.5052 -0.0492 0.3560 0.0623 1.0000 Uiso R . . . . .
H352 H 0.6429 -0.0170 0.4135 0.0623 1.0000 Uiso R . . . . .
H353 H 0.4024 -0.0398 0.4117 0.0623 1.0000 Uiso R . . . . .
H161 H 0.7763 0.2523 0.4602 0.0588 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C2 . 1.224(9) yes
C2 . N3 . 1.408(9) yes
C2 . C13 . 1.484(12) yes
N3 . C4 . 1.436(9) yes
N3 . C10 . 1.363(9) yes
C4 . C5 . 1.363(11) yes
C4 . C9 . 1.387(9) yes
C5 . C6 . 1.407(12) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.382(12) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.344(12) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.375(12) yes
C8 . H81 . 0.950 no
C9 . H91 . 0.950 no
C10 . O11 . 1.219(8) yes
C10 . C12 . 1.582(11) yes
C12 . C13 . 1.523(9) yes
C12 . C14 . 1.555(10) yes
C12 . C23 . 1.589(10) yes
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C14 . C15 . 1.515(10) yes
C14 . C21 . 1.513(9) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.422(11) yes
C15 . C20 . 1.364(10) yes
C16 . C17 . 1.392(11) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.327(12) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.390(12) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.391(11) yes
C19 . H191 . 0.950 no
C20 . H201 . 0.950 no
C21 . N22 . 1.488(10) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
N22 . C23 . 1.459(8) yes
N22 . C35 . 1.497(9) yes
C23 . C24 . 1.617(10) yes
C23 . C28 . 1.526(11) yes
C24 . O25 . 1.202(9) yes
C24 . N26 . 1.364(10) yes
N26 . C27 . 1.440(11) yes
C27 . C28 . 1.414(10) yes
C27 . C34 . 1.342(12) yes
C28 . C29 . 1.415(11) yes
C29 . C30 . 1.358(11) yes
C29 . H291 . 0.950 no
C30 . O31 . 1.420(10) yes
C30 . C33 . 1.392(10) yes
O31 . C32 . 1.440(9) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C33 . C34 . 1.396(12) yes
C33 . H331 . 0.950 no
C34 . H341 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . C2 . N3 . 122.1(8) yes
O1 . C2 . C13 . 126.0(8) yes
N3 . C2 . C13 . 111.7(7) yes
C2 . N3 . C4 . 126.5(6) yes
C2 . N3 . C10 . 110.5(7) yes
C4 . N3 . C10 . 123.0(6) yes
N3 . C4 . C5 . 119.2(7) yes
N3 . C4 . C9 . 123.0(7) yes
C5 . C4 . C9 . 117.7(8) yes
C4 . C5 . C6 . 120.2(8) yes
C4 . C5 . H51 . 119.2 no
C6 . C5 . H51 . 120.5 no
C5 . C6 . C7 . 120.8(9) yes
C5 . C6 . H61 . 119.4 no
C7 . C6 . H61 . 119.7 no
C6 . C7 . C8 . 118.3(9) yes
C6 . C7 . H71 . 119.6 no
C8 . C7 . H71 . 122.1 no
C7 . C8 . C9 . 121.4(8) yes
C7 . C8 . H81 . 118.3 no
C9 . C8 . H81 . 120.3 no
C4 . C9 . C8 . 121.5(8) yes
C4 . C9 . H91 . 119.1 no
C8 . C9 . H91 . 119.4 no
N3 . C10 . O11 . 124.8(7) yes
N3 . C10 . C12 . 108.3(6) yes
O11 . C10 . C12 . 126.9(7) yes
C10 . C12 . C13 . 103.5(6) yes
C10 . C12 . C14 . 109.2(5) yes
C13 . C12 . C14 . 118.6(6) yes
C10 . C12 . C23 . 108.2(6) yes
C13 . C12 . C23 . 114.7(5) yes
C14 . C12 . C23 . 102.4(6) yes
C12 . C13 . C2 . 104.1(6) yes
C12 . C13 . H131 . 110.9 no
C2 . C13 . H131 . 111.1 no
C12 . C13 . H132 . 110.1 no
C2 . C13 . H132 . 111.1 no
H131 . C13 . H132 . 109.5 no
C12 . C14 . C15 . 119.0(5) yes
C12 . C14 . C21 . 105.5(6) yes
C15 . C14 . C21 . 111.3(6) yes
C12 . C14 . H141 . 107.2 no
C15 . C14 . H141 . 106.4 no
C21 . C14 . H141 . 106.7 no
C14 . C15 . C16 . 123.0(7) yes
C14 . C15 . C20 . 119.8(7) yes
C16 . C15 . C20 . 117.2(8) yes
C15 . C16 . C17 . 121.0(8) yes
C15 . C16 . H161 . 118.4 no
C17 . C16 . H161 . 120.5 no
C16 . C17 . C18 . 118.8(9) yes
C16 . C17 . H171 . 120.5 no
C18 . C17 . H171 . 120.8 no
C17 . C18 . C19 . 122.9(9) yes
C17 . C18 . H181 . 119.9 no
C19 . C18 . H181 . 117.2 no
C18 . C19 . C20 . 117.9(8) yes
C18 . C19 . H191 . 122.5 no
C20 . C19 . H191 . 119.7 no
C19 . C20 . C15 . 122.0(8) yes
C19 . C20 . H201 . 119.3 no
C15 . C20 . H201 . 118.7 no
C14 . C21 . N22 . 102.8(6) yes
C14 . C21 . H211 . 110.1 no
N22 . C21 . H211 . 111.7 no
C14 . C21 . H212 . 112.0 no
N22 . C21 . H212 . 110.7 no
H211 . C21 . H212 . 109.5 no
C21 . N22 . C23 . 103.0(6) yes
C21 . N22 . C35 . 113.0(6) yes
C23 . N22 . C35 . 114.3(5) yes
C12 . C23 . N22 . 103.4(5) yes
C12 . C23 . C24 . 109.9(6) yes
N22 . C23 . C24 . 110.7(6) yes
C12 . C23 . C28 . 118.5(6) yes
N22 . C23 . C28 . 110.5(6) yes
C24 . C23 . C28 . 103.9(6) yes
C23 . C24 . O25 . 127.4(7) yes
C23 . C24 . N26 . 105.6(7) yes
O25 . C24 . N26 . 127.0(7) yes
C24 . N26 . C27 . 112.4(7) yes
N26 . C27 . C28 . 111.3(7) yes
N26 . C27 . C34 . 128.2(9) yes
C28 . C27 . C34 . 120.0(8) yes
C23 . C28 . C27 . 106.7(6) yes
C23 . C28 . C29 . 133.2(7) yes
C27 . C28 . C29 . 120.0(8) yes
C28 . C29 . C30 . 118.7(8) yes
C28 . C29 . H291 . 121.0 no
C30 . C29 . H291 . 120.4 no
C29 . C30 . O31 . 123.6(8) yes
C29 . C30 . C33 . 120.7(9) yes
O31 . C30 . C33 . 115.7(8) yes
C30 . O31 . C32 . 119.9(7) yes
O31 . C32 . H321 . 109.8 no
O31 . C32 . H322 . 109.4 no
H321 . C32 . H322 . 109.5 no
O31 . C32 . H323 . 109.1 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C30 . C33 . C34 . 120.5(8) yes
C30 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 119.8 no
C33 . C34 . C27 . 119.8(8) yes
C33 . C34 . H341 . 122.0 no
C27 . C34 . H341 . 118.2 no
N22 . C35 . H351 . 108.2 no
N22 . C35 . H352 . 110.5 no
H351 . C35 . H352 . 109.5 no
N22 . C35 . H353 . 109.7 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C9 . H91 . O1 1_455 161 0.95 2.39 3.307(12) yes
C13 . H131 . C16 . 123 0.95 2.60 3.210(12) yes
C13 . H132 . O25 . 120 0.95 2.54 3.128(12) yes
C21 . H211 . O25 . 123 0.95 2.38 3.010(12) yes
C21 . H212 . O25 1_455 133 0.95 2.56 3.287(12) yes
C29 . H291 . O11 . 131 0.95 2.42 3.122(12) yes
C16 . H161 . O25 . 153 0.95 2.38 3.256(12) yes
